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CID 45006772

PubChem CID
45006772
Structure
CID 45006772_small.png
Molecular Formula
Status
Non-live
Molecular Weight
383.5 g/mol
Dates
  • Create:
    2010-03-26

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 45006772.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-[2-[[4-(2-methoxyethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethoxy]benzaldehyde

2.1.2 InChI

InChI=1S/C20H21N3O3S/c1-25-12-11-23-19(17-5-3-2-4-6-17)21-22-20(23)27-14-13-26-18-9-7-16(15-24)8-10-18/h2-10,15H,11-14H2,1H3

2.1.3 InChIKey

AVPAKJCHEBPQIS-UHFFFAOYSA-N

2.1.4 SMILES

COCCN1C(=NN=C1SCCOC2=CC=C(C=C2)C=O)C3=CC=CC=C3

2.2 Molecular Formula

C20H21N3O3S

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
383.5 g/mol
Property Name
XLogP3-AA
Property Value
2.8
Property Name
Hydrogen Bond Donor Count
Property Value
0
Property Name
Hydrogen Bond Acceptor Count
Property Value
6
Property Name
Rotatable Bond Count
Property Value
10
Property Name
Exact Mass
Property Value
383.13036271 g/mol
Property Name
Monoisotopic Mass
Property Value
383.13036271 g/mol
Property Name
Topological Polar Surface Area
Property Value
91.5 A^2
Property Name
Heavy Atom Count
Property Value
27
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
429
Property Name
Isotope Atom Count
Property Value
0
Property Name
Defined Atom Stereocenter Count
Property Value
0
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Property Name
Defined Bond Stereocenter Count
Property Value
0
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Property Name
Covalently-Bonded Unit Count
Property Value
1
Property Name
Compound Is Canonicalized
Property Value
Yes

5 Information Sources

CONTENTS